About N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine
N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine (PubChem CID 136984221) has the molecular formula C41H36FN5O
and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine.
Molecular Properties
| Compound Name | N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine |
|---|
| PubChem CID | 136984221 |
|---|
| Molecular Formula | C41H36FN5O |
|---|
| Molecular Weight | 633.77 g/mol |
|---|
| Exact Mass | 633.29 |
|---|
| IUPAC Name | N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine |
|---|
| SMILES | Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(NO)c(CCNCc4ccc(F)cc4)cc23)ccn1 |
|---|
| InChI | InChI=1S/C41H36FN5O/c1-29-25-32(22-24-44-29)40-37-26-31(21-23-43-28-30-17-19-36(42)20-18-30)38(46-48)27-39(37)47(45-40)41(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-20,22,24-27,43,46,48H,21,23,28H2,1H3 |
|---|
| InChIKey | ZEJPXXIVVDWIAZ-UHFFFAOYSA-N |
|---|
| XLogP | 8.52 |
|---|
| TPSA | 75.00 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 633.77 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine?
The IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine (CID 136984221) is N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine.
What is the SMILES notation for N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine?
The canonical SMILES for N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(NO)c(CCNCc4ccc(F)cc4)cc23)ccn1.
What is the InChIKey of N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine?
The InChIKey is ZEJPXXIVVDWIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN5O/c1-29-25-32(22-24-44-29)40-37-26-31(21-23-43-28-30-17-19-36(42)20-18-30)38(46-48)27-39(37)47(45-40)41(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-20,22,24-27,43,46,48H,21,23,28H2,1H3.
What are the key properties of N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine?
N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine has a molecular weight of 633.77 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine is sourced from PubChem (CID 136984221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).